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1-Isoquinolinecarbonitrile
CAS: 1198-30-7 | C10H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-30-7
Molecular Formula:
C10H6N2
Molecular Mass:
154.17 g/mol
Names and Synonyms:
1-Isoquinolinecarbonitrile
1-Isoquinolinecarbonitrile
Isoquinaldonitrile
1-Cyanoisoquinoline
NSC 203335
Identifiers:
SMILES:
N#Cc1nccc2ccccc12
InChI:
InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
Key Properties
Melting Point
89-89.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.17199999999997 g/mol | RDKit | |
| 154.053098192 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HJHXYSBRTVFEDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-89.5 °C | CAS Common Chemistry |
| Name | 1-Isoquinolinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.10648 | RDKit |
| Molar Refractivity | 46.45800000000001 | RDKit |
